The present invention relates to a method for defining an experimental space and a method and system for conducting combinatorial high throughput screening of mixtures.
A gradient combinatorial study is a thorough method for studying an experimental space of a mixture. However, a thorough gradient study requires a relatively large number of experimental points. For example, even a simple commercial process may have three to five or more critical components, each of which can be chosen from a list of possibilities. These components can include reactants, solvents, additives and catalysts. As shown in FIG. 1, the number of possible experimental points can become very large, depending on the number of intervals in the gradient. Accordingly, it may be necessary to search hundreds or thousands of combinations to find a handful of xe2x80x9cleads,xe2x80x9d i.e., combinations that may lead to commercially valuable applications.
It is extremely difficult to examine all possibilities of such a complex space even with a very productive high throughput screening (HTS) system. The space can be decreased by decreasing the number of factors or by enlarging increments between test parameters. However both these approaches decrease accuracy and certainty of results. There is a need for an improved method to rapidly, yet effectively investigate a complex experimental space without diminishing accuracy or certainty of results.
The present invention provides a method and system to investigate an experimental space without diminishing accuracy or certainty of results. The method comprises (A) defining at first experimental space comprising factors of at least two mixtures with at least one common factor, (B) defining a second experimental space by deleting duplicate factor combinations from the first experimental space and (C) conducting an experiment on the second experimental space.
The system comprises a processor that (A) defines a first experimental space comprising factors of at least two mixtures with at least one common factor and (B) defines a second experimental space by deleting duplicate factor combinations from the first experimental space. The system also comprises a reactor and evaluator to select a best case set of factors from the second experimental space by a combinatorial high throughput screening (CHTS) method to select a best case set of factors from the second experimental space.
According to another embodiment of the invention, an experimental space that comprises a number of mixture combinations is defined by an algorithm, which expresses sum of terms:   V  +            ∏              i        =        1            T        ⁢          xe2x80x83        ⁢                  n        i            xc3x97              I        1              +                    (                              ∑                          i              =              1                        T                    ⁢                      xe2x80x83                    ⁢                      1                          n              i                                      )            ·              (                              ∏                          i              =              1                        T                    ⁢                      xe2x80x83                    ⁢                      n            i                          )              xc3x97          [              I                  (                      T            -            1                    )                    ]      
for a ternary system (T=3) or an algorithm for a succeeding T-nary system, determined from a previous term by:(a) adding an additional term which contains an additional summation, incremented over a next index from a starting point one unit higher than the first summation:(b) decrementing the subscript on I; and (c) adding a value of n, indexed by the next index, to the inverse term.